Waterworld: The influence of water solvent on the Menshutkin reaction of methyl chloride with ammonia is investigated by using static, quantum chemical calculations. Large, explicit, and globally structure-optimized water clusters are employed around the reaction center in a mixed explicit/implicit solvent model. Certain water clusters can completely annihilate the sizeable activation barrier of 23.5 kcal mol−1.

Complete the form below and we will send an e-mail message containing a link to the selected article on your behalf